methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate

C18H18F5N3O3 — CID 15055485

IUPACmethyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nc(C(F)F)c(C(=O)n2ccc(C)n2)c1CC(C)C
InChIInChI=1S/C18H18F5N3O3/c1-8(2)7-10-11(16(27)26-6-5-9(3)25-26)13(15(19)20)24-14(18(21,22)23)12(10)17(28)29-4/h5-6,8,15H,7H2,1-4H3
InChIKeyIJKLWURFUFQSGJ-UHFFFAOYSA-N
MW419.35 g/mol
LogP4.22
Rot. Bonds5

About methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate

methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 15055485) has the molecular formula C18H18F5N3O3 and a molecular weight of 419.35 g/mol. Its IUPAC name is methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID15055485
Molecular FormulaC18H18F5N3O3
Molecular Weight419.35 g/mol
Exact Mass419.13
IUPAC Namemethyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nc(C(F)F)c(C(=O)n2ccc(C)n2)c1CC(C)C
InChIInChI=1S/C18H18F5N3O3/c1-8(2)7-10-11(16(27)26-6-5-9(3)25-26)13(15(19)20)24-14(18(21,22)23)12(10)17(28)29-4/h5-6,8,15H,7H2,1-4H3
InChIKeyIJKLWURFUFQSGJ-UHFFFAOYSA-N
XLogP4.22
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
CID 57258105
methyl 5-(2-chloro-2-oxoacetyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174519418
methyl 2-(difluoromethyl)-5-(2,4-dimethylphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668799
methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668788
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 54502979
2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 23220106
methyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668872
6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
CID 88629709
6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
CID 87988185
methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117644
ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 14347923
methyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668894

Frequently Asked Questions

What is the IUPAC name of methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate (CID 15055485) is methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)(F)F)nc(C(F)F)c(C(=O)n2ccc(C)n2)c1CC(C)C.
What is the InChIKey of methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is IJKLWURFUFQSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O3/c1-8(2)7-10-11(16(27)26-6-5-9(3)25-26)13(15(19)20)24-14(18(21,22)23)12(10)17(28)29-4/h5-6,8,15H,7H2,1-4H3.
What are the key properties of methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate?
methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 419.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 15055485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).